SeMPI 2.0

Cluster scaffolds:

OH OH O *

1

Putative metabolites:


Name Rank Metabolite Score Similarity MCS Score Post-Mod Score Post-Mod Info Source Link Smiles Molview Full Name Figure
rabelomycin 21 0.48 0.46 0.61 0.0 Glyco:0/2 MIBiG Source C[C@]1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1 view rabelomycin HO O OH O OH O
6-methylsalicyclic acid 0 0.59 0.53 0.78 0.0 Glyco:0/2 MIBiG Source Cc1cccc(O)c1C(=O)O view 6-methylsalicyclic acid OH O OH
(-)-Mellein 1 0.58 0.54 0.75 0.0 Glyco:0/2 MIBiG Source C[C@@H]1Cc2cccc(O)c2C(=O)O1 view (-)-Mellein OH O O
2,4-Diacetylphloroglucinol 2 0.57 0.51 0.75 0.0 Glyco:0/2 MIBiG Source CC(=O)c1c(O)cc(O)c(C(C)=O)c1O view 2,4-Diacetylphloroglucinol O HO OH O OH
1,8-dihydroxynaphthalene 3 0.54 0.41 0.78 0.0 Glyco:0/2 MIBiG Source Oc1cccc2cccc(O)c12 view 1,8-dihydroxynaphthalene OH OH
Orsellinic acid 4 0.54 0.45 0.75 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)cc(O)c1C(=O)O view Orsellinic acid HO OH O OH
pyoluteorin 5 0.52 0.45 0.7 0.0 Glyco:0/2 MIBiG Source O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O view pyoluteorin O Cl Cl NH OH HO
Fluostatin F 6 0.51 0.43 0.69 0.0 Glyco:0/2 MIBiG Source CO[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12 view Fluostatin F O OH O OH O O H
Fluostatin G 7 0.51 0.43 0.69 0.0 Glyco:0/2 MIBiG Source CO[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin G O OH O OH O O H
flaviolin 8 0.51 0.47 0.67 0.0 Glyco:0/2 MIBiG Source O=C1C=C(O)c2c(O)cc(O)cc2C1=O view flaviolin O OH OH OH O
4-hydroxy-3-nitrosobenzamide 9 0.51 0.47 0.67 0.0 Glyco:0/2 MIBiG Source NC(=O)c1ccc(O)c(N=O)c1 view 4-hydroxy-3-nitrosobenzamide H2N O OH N O
2,5-dialkylresorcinols 10 0.5 0.43 0.68 0.0 Glyco:0/2 MIBiG Source CC(C)CCCc1cc(O)c(C(C)C)c(O)c1 view 2,5-dialkylresorcinols OH OH
naringenin 11 0.5 0.48 0.65 0.0 Glyco:0/2 MIBiG Source O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 view naringenin O HO O OH OH
AQ-270a 12 0.5 0.46 0.65 0.0 Glyco:0/2 MIBiG Source COc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view AQ-270a O HO O OH O
1,6-dihydro-8-propylanthraquinone 13 0.5 0.48 0.64 0.0 Glyco:0/2 MIBiG Source CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O view 1,6-dihydro-8-propylanthraquinone HO O OH O
gaudimycin A 14 0.49 0.42 0.67 0.0 Glyco:0/2 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O view gaudimycin A O OH OH O OH O
frenolicin 15 0.49 0.4 0.67 0.0 Glyco:0/2 MIBiG Source CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O view frenolicin O O O O OH O H H
cichorine 16 0.48 0.37 0.69 0.0 Glyco:0/2 MIBiG Source COc1c(C)c(O)cc2c1CNC2=O view cichorine O OH NH O
gaudimycin C 17 0.48 0.41 0.66 0.0 Glyco:0/2 MIBiG Source CC1=CC(=O)[C@]2(O)C3=C(C(=O)c4c(O)cccc4C3=O)[C@@H](O)C[C@]2(O)C1 view gaudimycin C O OH O OH O OH OH
dehydrocurvularin 18 0.48 0.41 0.65 0.0 Glyco:0/2 MIBiG Source C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1 view dehydrocurvularin O OH OH O O
isopropylstilbene 19 0.48 0.43 0.64 0.0 Glyco:0/2 MIBiG Source CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O view isopropylstilbene OH OH
thalnumycin B 20 0.48 0.45 0.63 0.0 Glyco:0/2 MIBiG Source CCC1C(=O)c2c(cc3c(O)ccc(O)c3c2O)CC1(C)O view thalnumycin B O OH OH OH HO
emodin 22 0.47 0.39 0.65 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O view emodin OH O OH OH O
atromentin 23 0.47 0.39 0.65 0.0 Glyco:0/2 MIBiG Source O=C1C(O)=C(c2ccc(O)cc2)C(=O)C(O)=C1c1ccc(O)cc1 view atromentin O OH HO O OH OH
Fluostatin H 24 0.47 0.38 0.65 0.0 Glyco:0/2 MIBiG Source CCCC(C)C(=O)O[C@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12 view Fluostatin H O O OH O OH O O H
AQ-284a 25 0.47 0.4 0.64 0.0 Glyco:0/2 MIBiG Source COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O view AQ-284a O O O OH O
vanchrobactin 26 0.47 0.46 0.6 0.0 Glyco:0/2 MIBiG Source NC(N)=NCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(=O)O view vanchrobactin H2N NH2 N NH O OH OH O NH OH O OH
AQ-256 27 0.47 0.46 0.6 0.0 Glyco:0/2 MIBiG Source O=C1c2cccc(O)c2C(=O)c2c(O)cc(O)cc21 view AQ-256 O OH O OH HO
Obafluorin 28 0.47 0.46 0.6 0.0 Glyco:0/2 MIBiG Source O=C(N[C@@H]1C(=O)O[C@@H]1Cc1ccc([N+](=O)[O-])cc1)c1cccc(O)c1O view Obafluorin O NH O O N+ O O- HO HO
thalnumycin A 29 0.47 0.47 0.58 0.0 Glyco:0/2 MIBiG Source CCC1C(=O)c2c(cc3cccc(O)c3c2O)CC1(C)O view thalnumycin A O OH OH HO
fusaric acid 30 0.46 0.37 0.64 0.0 Glyco:0/2 MIBiG Source CCCCc1ccc(C(=O)O)nc1 view fusaric acid O OH N
monodictyphenone 31 0.46 0.41 0.62 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(C(=O)O)c1 view monodictyphenone OH O OH OH O OH
Dehydrorabelomycin 32 0.46 0.41 0.61 0.0 Glyco:0/2 MIBiG Source Cc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O view Dehydrorabelomycin OH OH O OH O
K1115A 33 0.46 0.45 0.59 0.0 Glyco:0/2 MIBiG Source CCCc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cccc1C2=O view K1115A O HO HO O OH O
myxochelin A 34 0.46 0.43 0.59 0.0 Glyco:0/2 MIBiG Source O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O view myxochelin A O NH HO NH O OH HO HO OH
myxochelin B 35 0.46 0.43 0.59 0.0 Glyco:0/2 MIBiG Source NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O view myxochelin B H2N NH O OH OH NH O OH OH
Rishirilide B 36 0.45 0.38 0.62 0.0 Glyco:0/2 MIBiG Source CC(C)CCC1(O)c2cc3c(O)cccc3cc2C(=O)C(C)C1(O)C(=O)O view Rishirilide B OH OH O OH O HO
Xenocyloin B 37 0.45 0.37 0.62 0.0 Glyco:0/2 MIBiG Source CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12 view Xenocyloin B O OH NH
prejadomycin 38 0.45 0.44 0.58 0.0 Glyco:0/2 MIBiG Source CC1=CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view prejadomycin O OH OH O OH H
UWM6 39 0.45 0.43 0.58 0.0 Glyco:0/2 MIBiG Source C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 view UWM6 HO O OH OH O OH H
nogalonic acid methyl ester 40 0.45 0.43 0.58 0.0 Glyco:0/2 MIBiG Source COC(=O)Cc1cc2c(c(O)c1C(=O)CC(C)=O)C(=O)c1c(O)cccc1C2=O view nogalonic acid methyl ester O O OH O O O OH O
nogalonic acid 41 0.45 0.44 0.56 0.0 Glyco:0/2 MIBiG Source CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O view nogalonic acid O O O HO OH O OH O
asparasone A 42 0.44 0.37 0.6 0.0 Glyco:0/2 MIBiG Source CC(=O)CC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O view asparasone A O OH HO OH O OH OH O
aspyridone A 43 0.44 0.42 0.56 0.0 Glyco:0/2 MIBiG Source CC[C@H](C)C[C@H](C)C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O view aspyridone A O OH HO NH O
nogalaviketone 44 0.44 0.43 0.55 0.0 Glyco:0/2 MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2C(=O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalaviketone O O OH O OH O OH O
endocrocin 45 0.43 0.37 0.59 0.0 Glyco:0/2 MIBiG Source Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O view endocrocin OH O OH O OH OH O
lomofungin 46 0.43 0.39 0.56 0.0 Glyco:0/2 MIBiG Source COC(=O)c1ccc(O)c2[nH]c3c(C=O)c(O)cc(=O)c-3nc12 view lomofungin O O OH NH O OH O N
benzoxazinone DIMBOA 47 0.43 0.4 0.55 0.0 Glyco:0/2 MIBiG Source COc1ccc2c(c1)OC(O)C(=O)N2O view benzoxazinone DIMBOA O O OH O N OH
nogalavinone 48 0.43 0.4 0.55 0.0 Glyco:0/2 MIBiG Source COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cccc1C3=O view nogalavinone O O OH OH OH O OH O
desmethylbassianin 49 0.4 0.37 0.53 0.0 Glyco:0/2 MIBiG Source CC[C@@H](C)/C=C/C=C/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O view desmethylbassianin O HO OH N OH O

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